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arXiv · 2204.08779

Coupled interactions at the ionic graphene/water interface

Anton Robert·Hélène Berthoumieux·Marie-Laure Bocquet
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Abstract

We compute ionic free energy adsorption profiles at aqueous graphene interface by developing a self-consistent approach. To do so, we design a microscopic model for water and put the liquid on an equal footing with the graphene described by its electronic band structure. By evaluating progressively the electronic/dipolar coupled electrostatic interactions, we show that the coupling level including mutual graphene/water screening permits to recover remarkably the precision of extensive quantum simulations. We further derive the potential of mean force evolution of several alkali cations.

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Anton Robert, Hélène Berthoumieux, Marie-Laure Bocquet. 2023-01-06. Coupled interactions at the ionic graphene/water interface. https://doi.org/10.1103/physrevlett.130.076201

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